N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide

C19H19N7O5S — CID 171819241

IUPACN-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(NC23CC(C2)C3)cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc1=O
InChIInChI=1S/C19H19N7O5S/c1-9(27)21-13-3-4-20-26(13)18-25-24-17(32-18)22-15(28)12-5-11(14(30-2)16(29)31-12)23-19-6-10(7-19)8-19/h3-5,10,23H,6-8H2,1-2H3,(H,21,27)(H,22,24,28)
InChIKeyHAQFJRIVTGKEEG-UHFFFAOYSA-N
MW457.47 g/mol
LogP1.86
Rot. Bonds7

About N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide

N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171819241) has the molecular formula C19H19N7O5S and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide
PubChem CID171819241
Molecular FormulaC19H19N7O5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC NameN-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(NC23CC(C2)C3)cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc1=O
InChIInChI=1S/C19H19N7O5S/c1-9(27)21-13-3-4-20-26(13)18-25-24-17(32-18)22-15(28)12-5-11(14(30-2)16(29)31-12)23-19-6-10(7-19)8-19/h3-5,10,23H,6-8H2,1-2H3,(H,21,27)(H,22,24,28)
InChIKeyHAQFJRIVTGKEEG-UHFFFAOYSA-N
XLogP1.86
TPSA153.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide?
The IUPAC name of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide (CID 171819241) is N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide.
What is the SMILES notation for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide?
The canonical SMILES for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide is COc1c(NC23CC(C2)C3)cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc1=O.
What is the InChIKey of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide?
The InChIKey is HAQFJRIVTGKEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O5S/c1-9(27)21-13-3-4-20-26(13)18-25-24-17(32-18)22-15(28)12-5-11(14(30-2)16(29)31-12)23-19-6-10(7-19)8-19/h3-5,10,23H,6-8H2,1-2H3,(H,21,27)(H,22,24,28).
What are the key properties of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide?
N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).